Dihydroxybenzylamine

HCID 91623

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 16290-26-9
Standard SMILES: NCc1ccc(O)c(O)c1
InChIKey: YFMPSMITLLBENU-UHFFFAOYSA-N
Molecular formula: C7H9NO2
Average molar mass: 139.15 g/mol
Monoisotopic mass: 139.06332853

Overview

3,4-dihydroxybenzylamine is a member of catechols.

Names & identifiers

Preferred name: Dihydroxybenzylamine
IUPAC: 4-(aminomethyl)benzene-1,2-diol
English name: 4-(Aminomethyl)pyrocatechol hydrobromide
Molecular formula: C7H9NO2
Molecular weight: 139.15

Names & synonyms

3,4-Dihydroxybenzylamine37491-68-24-(Aminomethyl)-1,2-benzenediol1,2-Benzenediol, 4-(aminomethyl)-PKH8V72L8VRefChem:515109Dihydroxybenzylamine4-(aminomethyl)benzene-1,2-diolDopamine Impurity 44-(Aminomethyl)pyrocatechol hydrobromideCHEMBL2009732(3,4-dihydroxyphenyl)methanamine

Show more names

Drotaverine Impurity 15Drotaverine Impurity 204-(Aminomethyl)catechol3,4-Dihydroxybezylamine4-Aminomethyl-1,2-benzenediol4-(aminomethyl)-1,2-benzendiol3,4-Dihydroxybenzenemethanamine

NSC 263475 (hydrobromide)Drotaverine Impurity 164-(aminomethyl)pyrocatecholBRN 20822113, 4 dihydroxybenzylamine3,4-dihydroxyl benzylamineDihydroxybenzylamine, 3,4-3-13-00-02183 (Beilstein Handbook Reference)

Database identifiers

CAS: 16290-26-9、37491-68-2
PubChem CID: 91623
DTXSID: DTXSID20902714
ChEMBL: CHEMBL2009732
ChEBI: CHEBI:139382
UNII: PKH8V72L8V
Nikkaji: J89.167C

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 66.5 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 108

Experimental & physicochemical properties

Physical DescriptionSolid

Physicochemical properties

Melting point: 158 °C · 158 °C
Boiling point: 333.4 · 333.4±27.0 °C(Predicted)
Density: 1.309 · 1.309±0.06 g/cm3(Predicted)
pka: 8.81 · 8.81±0.31(Predicted)
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H312-H332
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501